element(s):
['Ca', 'H']
AFLOW prototype label:
AB2_hP6_194_c_ad
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.799', '1.4002895']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'H', 'H']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.         0.         0.        ]
 [0.33333333 0.66666667 0.75      ]]
spacegroup =  194
cell =  [[3.799, 0, 0], [-1.8995, 3.2900305089771, 0], [0, 0, 5.3197]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:25:19      -12.612976        2.9314
BFGS:    1 13:25:19      -12.942008        2.9173
BFGS:    2 13:25:19      -13.335068        2.8789
BFGS:    3 13:25:19      -13.725878        2.8135
BFGS:    4 13:25:19      -14.111524        2.7160
BFGS:    5 13:25:19      -14.488513        2.5802
BFGS:    6 13:25:19      -14.852709        2.4975
BFGS:    7 13:25:19      -15.199142        2.4575
BFGS:    8 13:25:19      -15.521707        2.3895
BFGS:    9 13:25:19      -15.800017        2.3006
BFGS:   10 13:25:19      -16.027965        2.1791
BFGS:   11 13:25:19      -16.205669        2.0211
BFGS:   12 13:25:19      -16.334358        1.8239
BFGS:   13 13:25:19      -16.420836        1.5961
BFGS:   14 13:25:20      -16.477555        1.3450
BFGS:   15 13:25:20      -16.519721        1.0784
BFGS:   16 13:25:20      -16.559451        1.0418
BFGS:   17 13:25:20      -16.601780        1.0833
BFGS:   18 13:25:20      -16.647280        1.0043
BFGS:   19 13:25:20      -16.693875        0.7902
BFGS:   20 13:25:20      -16.734304        0.3838
BFGS:   21 13:25:20      -16.744543        0.1030
BFGS:   22 13:25:20      -16.745556        0.0237
BFGS:   23 13:25:20      -16.745591        0.0026
BFGS:   24 13:25:20      -16.745592        0.0003
BFGS:   25 13:25:20      -16.745592        0.0000
BFGS:   26 13:25:20      -16.745592        0.0000
BFGS:   27 13:25:20      -16.745592        0.0000
Minimization converged after 27 steps.
Maximum force component: 2.481440577159544e-30 eV/Angstrom
Maximum stress component: 5.741855730299416e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'H', 'H', 'H', 'H']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [9.99999997e-01 3.33333361e-09 0.00000000e+00]
 [9.99999997e-01 3.33333361e-09 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 7.50000000e-01]
 [6.66666663e-01 3.33333337e-01 2.50000000e-01]]
cellpar =  Cell([[3.4710064960739087, 4.66313145601859e-17, 3.790712497316544e-36], [-1.7355032480369543, 3.0059798023008146, -4.027061306511695e-37], [3.9896280731099695e-36, 9.248306306018771e-36, 4.4787219199952135]])
forces =  [[-2.48144058e-30  1.92668121e-30 -1.75328673e-66]
 [ 2.48144058e-30 -1.92668121e-30  1.75328673e-66]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 5.98968415e-31  1.48206247e-31  9.20075164e-33]
 [-1.42611527e-31 -1.48206247e-31 -9.20075164e-33]]
stress =  [-1.83732032e-10 -1.83732032e-10  5.74185573e-10  7.32437025e-33
 -4.22872714e-33  1.42592108e-27]
energy per atom =  -2.790931960336461
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0